KKY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C04 | sing | 1.51Å | 1.52Å | |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.36Å | |
C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
C06 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.51Å | |
F13 | C13 | sing | 1.35Å | 1.35Å | |
C08 | C09 | sing | 1.53Å | 1.52Å | |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.51Å | 1.51Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C09 | sing | 1.51Å | 1.51Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C18 | C22 | sing | 1.53Å | 1.53Å | |
C23 | C22 | sing | 1.55Å | 1.52Å | |
C23 | C24 | sing | 1.55Å | 1.52Å | |
C22 | N21 | sing | 1.48Å | 1.48Å | |
C24 | C25 | sing | 1.54Å | 1.52Å | |
N21 | C25 | sing | 1.48Å | 1.47Å | |
N21 | C26 | sing | 1.47Å | 1.46Å | |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C24 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C26 | H24 | sing | 1.09Å | 1.10Å | |
C26 | H25 | sing | 1.09Å | 1.10Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
N02 | H27 | sing | 0.97Å | 1.00Å | |
N02 | H28 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C03 | 121.1° | 120.7° |
C07 | C04 | C05 | 119.4° | 120.8° |
C04 | C07 | H6 | 109.5° | 109.5° |
C04 | C07 | H7 | 109.5° | 109.4° |
C04 | C07 | H8 | 109.5° | 109.5° |
C03 | C04 | C05 | 119.5° | 118.5° |
C04 | C03 | C02 | 119.2° | 119.1° |
C04 | C03 | H4 | 120.4° | 120.4° |
C04 | C05 | C06 | 119.5° | 119.3° |
C04 | C05 | H5 | 120.3° | 120.3° |
C03 | C02 | N02 | 120.6° | 119.7° |
C03 | C02 | N01 | 120.5° | 120.6° |
C02 | C03 | H4 | 120.4° | 120.5° |
C05 | C06 | N01 | 120.4° | 120.9° |
C05 | C06 | C08 | 119.4° | 119.5° |
C06 | C05 | H5 | 120.2° | 120.4° |
N02 | C02 | N01 | 118.9° | 119.7° |
C02 | N02 | H27 | 109.5° | 120.0° |
C02 | N02 | H28 | 109.5° | 120.0° |
C02 | N01 | C06 | 120.9° | 121.6° |
N01 | C06 | C08 | 120.2° | 119.6° |
C06 | C08 | C09 | 108.8° | 109.5° |
C06 | C08 | H9 | 109.6° | 109.5° |
C06 | C08 | H10 | 109.6° | 109.5° |
F13 | C13 | C14 | 119.7° | 120.0° |
F13 | C13 | C12 | 120.0° | 120.0° |
C08 | C09 | C11 | 108.9° | 109.5° |
C09 | C08 | H9 | 109.7° | 109.5° |
C09 | C08 | H10 | 109.6° | 109.4° |
C08 | C09 | H11 | 109.6° | 109.5° |
C08 | C09 | H12 | 109.6° | 109.4° |
C14 | C13 | C12 | 120.2° | 120.0° |
C13 | C14 | C15 | 120.2° | 120.0° |
C13 | C14 | H13 | 119.9° | 120.0° |
C13 | C12 | C11 | 119.8° | 119.9° |
C13 | C12 | H18 | 120.1° | 120.1° |
C14 | C15 | C17 | 118.0° | 120.0° |
C14 | C15 | C16 | 119.8° | 120.0° |
C15 | C14 | H13 | 119.9° | 120.0° |
C12 | C11 | C16 | 120.2° | 120.0° |
C12 | C11 | C09 | 117.8° | 120.0° |
C11 | C12 | H18 | 120.1° | 120.0° |
C17 | C15 | C16 | 122.2° | 120.0° |
C15 | C17 | C18 | 112.1° | 109.5° |
C15 | C17 | H1 | 108.8° | 109.5° |
C15 | C17 | H2 | 108.8° | 109.5° |
C15 | C16 | C11 | 119.8° | 120.1° |
C15 | C16 | H19 | 120.1° | 120.0° |
C16 | C11 | C09 | 121.9° | 120.0° |
C11 | C16 | H19 | 120.1° | 119.9° |
C11 | C09 | H11 | 109.6° | 109.5° |
C11 | C09 | H12 | 109.6° | 109.5° |
C17 | C18 | C22 | 110.2° | 109.5° |
C18 | C17 | H1 | 108.8° | 109.5° |
C18 | C17 | H2 | 108.8° | 109.5° |
C17 | C18 | H20 | 109.3° | 109.5° |
C17 | C18 | H21 | 109.3° | 109.5° |
C18 | C22 | C23 | 111.3° | 110.5° |
C18 | C22 | N21 | 111.5° | 110.3° |
C18 | C22 | H3 | 108.6° | 110.4° |
C22 | C18 | H20 | 109.3° | 109.4° |
C22 | C18 | H21 | 109.3° | 109.5° |
C22 | C23 | C24 | 105.5° | 101.7° |
C23 | C22 | N21 | 107.5° | 104.8° |
C23 | C22 | H3 | 108.6° | 110.4° |
C22 | C23 | H14 | 110.5° | 111.0° |
C22 | C23 | H15 | 110.5° | 111.0° |
C23 | C24 | C25 | 105.2° | 103.0° |
C24 | C23 | H14 | 110.5° | 111.0° |
C24 | C23 | H15 | 110.5° | 110.9° |
C23 | C24 | H22 | 110.5° | 110.6° |
C23 | C24 | H23 | 110.5° | 110.7° |
C22 | N21 | C25 | 109.1° | 108.5° |
C22 | N21 | C26 | 108.5° | 111.0° |
N21 | C22 | H3 | 109.3° | 110.4° |
C24 | C25 | N21 | 107.2° | 107.2° |
C24 | C25 | H16 | 110.0° | 109.9° |
C24 | C25 | H17 | 110.0° | 109.9° |
C25 | C24 | H22 | 110.5° | 110.7° |
C25 | C24 | H23 | 110.5° | 110.7° |
C25 | N21 | C26 | 108.5° | 111.0° |
N21 | C25 | H16 | 110.0° | 109.8° |
N21 | C25 | H17 | 110.0° | 110.0° |
N21 | C26 | H24 | 109.5° | 109.5° |
N21 | C26 | H25 | 109.5° | 109.5° |
N21 | C26 | H26 | 109.5° | 109.5° |
H1 | C17 | H2 | 109.5° | 109.4° |
H6 | C07 | H7 | 109.5° | 109.5° |
H6 | C07 | H8 | 109.4° | 109.5° |
H7 | C07 | H8 | 109.5° | 109.5° |
H9 | C08 | H10 | 109.5° | 109.4° |
H11 | C09 | H12 | 109.5° | 109.4° |
H14 | C23 | H15 | 109.5° | 110.9° |
H16 | C25 | H17 | 109.4° | 109.9° |
H20 | C18 | H21 | 109.5° | 109.5° |
H22 | C24 | H23 | 109.5° | 110.8° |
H24 | C26 | H25 | 109.4° | 109.5° |
H24 | C26 | H26 | 109.5° | 109.5° |
H25 | C26 | H26 | 109.5° | 109.4° |
H27 | N02 | H28 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C03 | C05 | 179.1° | 180.0° |
C07 | C04 | C03 | C02 | 179.6° | 180.0° |
C07 | C04 | C05 | C06 | 179.2° | 180.0° |
C07 | C04 | C03 | H4 | 0.5° | 0.0° |
C07 | C04 | C05 | H5 | 0.8° | 0.0° |
C04 | C07 | H6 | H7 | 120.0° | 120.0° |
C04 | C07 | H6 | H8 | 120.0° | 120.0° |
C04 | C07 | H7 | H8 | 120.0° | 120.0° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C04 | C03 | C02 | N02 | 179.8° | 180.0° |
C04 | C03 | C02 | N01 | 0.5° | 0.3° |
C03 | C04 | C05 | H5 | 179.9° | 180.0° |
C03 | C04 | C07 | H6 | 89.5° | 90.0° |
C03 | C04 | C07 | H7 | 150.5° | 150.0° |
C03 | C04 | C07 | H8 | 30.4° | 30.0° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C04 | C05 | C06 | H5 | 180.0° | 180.0° |
C04 | C05 | C06 | N01 | 0.3° | 0.3° |
C04 | C05 | C06 | C08 | 179.3° | 180.0° |
C05 | C04 | C03 | H4 | 179.6° | 180.0° |
C05 | C04 | C07 | H6 | 89.6° | 90.0° |
C05 | C04 | C07 | H7 | 30.4° | 30.0° |
C05 | C04 | C07 | H8 | 150.4° | 150.0° |
C03 | C02 | N02 | N01 | 179.8° | 179.7° |
C03 | C02 | N01 | C06 | 0.1° | 0.6° |
C03 | C02 | N02 | H27 | 179.8° | 179.7° |
C03 | C02 | N02 | H28 | 59.8° | 0.3° |
C05 | C06 | N01 | C02 | 0.3° | 0.6° |
C05 | C06 | N01 | C08 | 179.6° | 179.7° |
C05 | C06 | C08 | C09 | 96.4° | 125.0° |
C05 | C06 | C08 | H9 | 23.5° | 115.0° |
C05 | C06 | C08 | H10 | 143.7° | 5.0° |
N02 | C02 | N01 | C06 | 179.9° | 179.7° |
N02 | C02 | C03 | H4 | 0.2° | 0.0° |
C02 | N02 | H27 | H28 | 120.0° | 180.0° |
C02 | N01 | C06 | C08 | 179.3° | 179.7° |
N01 | C02 | C03 | H4 | 179.6° | 179.7° |
N01 | C02 | N02 | H27 | 0.0° | 0.1° |
N01 | C02 | N02 | H28 | 120.0° | 180.0° |
N01 | C06 | C08 | C09 | 84.0° | 54.7° |
N01 | C06 | C05 | H5 | 179.7° | 179.7° |
N01 | C06 | C08 | H9 | 156.1° | 65.3° |
N01 | C06 | C08 | H10 | 35.9° | 174.7° |
C06 | C08 | C09 | H9 | 119.9° | 120.1° |
C06 | C08 | C09 | H10 | 119.9° | 120.0° |
C06 | C08 | C09 | C11 | 114.0° | 180.0° |
C08 | C06 | C05 | H5 | 0.7° | 0.0° |
C06 | C08 | H9 | H10 | 120.3° | 120.1° |
C06 | C08 | C09 | H11 | 126.1° | 59.9° |
C06 | C08 | C09 | H12 | 5.9° | 60.0° |
F13 | C13 | C14 | C12 | 180.0° | 179.7° |
F13 | C13 | C14 | C15 | 179.7° | 179.7° |
F13 | C13 | C12 | C11 | 179.9° | 179.7° |
F13 | C13 | C14 | H13 | 0.3° | 0.3° |
F13 | C13 | C12 | H18 | 0.0° | 0.2° |
C08 | C09 | C11 | C12 | 96.8° | 90.0° |
C08 | C09 | C11 | C16 | 82.9° | 89.9° |
C08 | C09 | C11 | H11 | 119.9° | 120.0° |
C08 | C09 | C11 | H12 | 119.9° | 120.0° |
C09 | C08 | H9 | H10 | 120.3° | 119.9° |
C08 | C09 | H11 | H12 | 120.2° | 119.9° |
C13 | C14 | C15 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 0.0° | 0.0° |
C13 | C14 | C15 | C17 | 179.7° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.1° |
C14 | C13 | C12 | H18 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.2° | 0.1° |
C13 | C12 | C11 | H18 | 180.0° | 180.0° |
C13 | C12 | C11 | C16 | 0.0° | 0.0° |
C13 | C12 | C11 | C09 | 179.7° | 180.0° |
C12 | C13 | C14 | H13 | 179.7° | 180.0° |
C14 | C15 | C17 | C16 | 179.3° | 179.9° |
C14 | C15 | C16 | C11 | 0.4° | 0.1° |
C14 | C15 | C17 | C18 | 158.8° | 90.0° |
C14 | C15 | C17 | H1 | 38.4° | 30.0° |
C14 | C15 | C17 | H2 | 80.8° | 150.0° |
C14 | C15 | C16 | H19 | 179.6° | 180.0° |
C12 | C11 | C16 | C15 | 0.2° | 0.1° |
C12 | C11 | C16 | C09 | 179.7° | 179.9° |
C12 | C11 | C09 | H11 | 143.3° | 150.0° |
C12 | C11 | C09 | H12 | 23.1° | 30.0° |
C12 | C11 | C16 | H19 | 179.8° | 180.0° |
C17 | C15 | C16 | C11 | 179.6° | 180.0° |
C15 | C17 | C18 | H1 | 120.4° | 120.1° |
C15 | C17 | C18 | H2 | 120.4° | 120.0° |
C15 | C17 | C18 | C22 | 121.4° | 174.4° |
C15 | C17 | H1 | H2 | 118.8° | 120.0° |
C17 | C15 | C14 | H13 | 0.3° | 0.1° |
C17 | C15 | C16 | H19 | 0.4° | 0.1° |
C15 | C17 | C18 | H20 | 118.5° | 54.4° |
C15 | C17 | C18 | H21 | 1.3° | 65.6° |
C15 | C16 | C11 | H19 | 180.0° | 179.9° |
C15 | C16 | C11 | C09 | 179.9° | 180.0° |
C16 | C15 | C17 | C18 | 21.9° | 90.0° |
C16 | C15 | C17 | H1 | 142.3° | 149.9° |
C16 | C15 | C17 | H2 | 98.5° | 30.0° |
C16 | C15 | C14 | H13 | 179.6° | 180.0° |
C16 | C11 | C09 | H11 | 37.0° | 30.1° |
C16 | C11 | C09 | H12 | 157.2° | 150.1° |
C16 | C11 | C12 | H18 | 180.0° | 179.9° |
C11 | C09 | C08 | H9 | 5.9° | 59.9° |
C11 | C09 | C08 | H10 | 126.1° | 60.0° |
C11 | C09 | H11 | H12 | 120.3° | 120.0° |
C09 | C11 | C12 | H18 | 0.3° | 0.0° |
C09 | C11 | C16 | H19 | 0.1° | 0.1° |
C17 | C18 | C22 | H20 | 120.1° | 120.0° |
C17 | C18 | C22 | H21 | 120.1° | 120.0° |
C17 | C18 | C22 | C23 | 57.3° | 179.4° |
C17 | C18 | C22 | N21 | 177.2° | 65.2° |
C18 | C17 | H1 | H2 | 118.8° | 120.0° |
C17 | C18 | C22 | H3 | 62.3° | 57.0° |
C17 | C18 | H20 | H21 | 119.7° | 120.0° |
C18 | C22 | C23 | N21 | 122.3° | 118.8° |
C18 | C22 | C23 | H3 | 119.5° | 122.3° |
C18 | C22 | C23 | C24 | 140.0° | 155.9° |
C18 | C22 | N21 | H3 | 120.1° | 122.2° |
C18 | C22 | N21 | C25 | 126.8° | 143.0° |
C18 | C22 | N21 | C26 | 115.1° | 94.7° |
C22 | C18 | C17 | H1 | 1.0° | 65.5° |
C22 | C18 | C17 | H2 | 118.2° | 54.4° |
C18 | C22 | C23 | H14 | 100.7° | 86.0° |
C18 | C22 | C23 | H15 | 20.6° | 37.9° |
C22 | C18 | H20 | H21 | 119.7° | 120.0° |
C22 | C23 | C24 | H14 | 119.4° | 118.1° |
C22 | C23 | C24 | H15 | 119.4° | 118.1° |
C23 | C22 | N21 | H3 | 117.7° | 118.8° |
C22 | C23 | C24 | C25 | 23.5° | 35.7° |
C23 | C22 | N21 | C25 | 4.6° | 24.1° |
C23 | C22 | N21 | C26 | 122.7° | 146.4° |
C22 | C23 | H14 | H15 | 121.9° | 123.9° |
C23 | C22 | C18 | H20 | 62.8° | 59.4° |
C23 | C22 | C18 | H21 | 177.4° | 60.6° |
C22 | C23 | C24 | H22 | 95.8° | 82.7° |
C22 | C23 | C24 | H23 | 142.8° | 154.1° |
C24 | C23 | C22 | N21 | 17.7° | 37.1° |
C23 | C24 | C25 | H22 | 119.3° | 118.3° |
C23 | C24 | C25 | H23 | 119.3° | 118.4° |
C23 | C24 | C25 | N21 | 21.1° | 22.3° |
C24 | C23 | C22 | H3 | 100.5° | 81.7° |
C24 | C23 | H14 | H15 | 121.8° | 123.8° |
C23 | C24 | C25 | H16 | 140.8° | 141.6° |
C23 | C24 | C25 | H17 | 98.6° | 97.3° |
C23 | C24 | H22 | H23 | 121.9° | 123.2° |
C22 | N21 | C25 | C24 | 10.3° | 1.0° |
C22 | N21 | C25 | C26 | 118.1° | 122.2° |
N21 | C22 | C23 | H14 | 137.0° | 155.2° |
N21 | C22 | C23 | H15 | 101.7° | 81.0° |
C22 | N21 | C25 | H16 | 130.0° | 118.4° |
C22 | N21 | C25 | H17 | 109.3° | 120.5° |
N21 | C22 | C18 | H20 | 57.1° | 174.8° |
N21 | C22 | C18 | H21 | 62.7° | 54.8° |
C22 | N21 | C26 | H24 | 180.0° | 66.2° |
C22 | N21 | C26 | H25 | 60.0° | 173.8° |
C22 | N21 | C26 | H26 | 60.0° | 53.8° |
C24 | C25 | N21 | H16 | 119.7° | 119.4° |
C24 | C25 | N21 | H17 | 119.7° | 119.5° |
C24 | C25 | N21 | C26 | 107.8° | 123.2° |
C25 | C24 | C23 | H14 | 142.9° | 153.8° |
C25 | C24 | C23 | H15 | 95.9° | 82.5° |
C24 | C25 | H16 | H17 | 121.0° | 121.1° |
C25 | C24 | H22 | H23 | 122.0° | 123.2° |
C25 | N21 | C22 | H3 | 113.1° | 94.7° |
N21 | C25 | H16 | H17 | 121.0° | 121.1° |
N21 | C25 | C24 | H22 | 98.3° | 96.1° |
N21 | C25 | C24 | H23 | 140.4° | 140.7° |
C25 | N21 | C26 | H24 | 61.5° | 54.6° |
C25 | N21 | C26 | H25 | 178.5° | 65.4° |
C25 | N21 | C26 | H26 | 58.5° | 174.6° |
C26 | N21 | C22 | H3 | 5.0° | 27.5° |
C26 | N21 | C25 | H16 | 11.9° | 3.8° |
C26 | N21 | C25 | H17 | 132.6° | 117.3° |
N21 | C26 | H24 | H25 | 120.0° | 120.0° |
N21 | C26 | H24 | H26 | 120.0° | 120.0° |
N21 | C26 | H25 | H26 | 120.0° | 120.0° |
H1 | C17 | C18 | H20 | 121.1° | 174.5° |
H1 | C17 | C18 | H21 | 119.1° | 54.5° |
H2 | C17 | C18 | H20 | 1.9° | 65.6° |
H2 | C17 | C18 | H21 | 121.7° | 174.4° |
H3 | C22 | C23 | H14 | 18.9° | 36.3° |
H3 | C22 | C23 | H15 | 140.1° | 160.2° |
H3 | C22 | C18 | H20 | 177.7° | 63.0° |
H3 | C22 | C18 | H21 | 57.8° | 177.1° |
H6 | C07 | H7 | H8 | 120.0° | 120.0° |
H9 | C08 | C09 | H11 | 114.0° | 180.0° |
H9 | C08 | C09 | H12 | 125.8° | 60.1° |
H10 | C08 | C09 | H11 | 6.2° | 60.1° |
H10 | C08 | C09 | H12 | 114.0° | 180.0° |
H14 | C23 | C24 | H22 | 23.5° | 35.4° |
H14 | C23 | C24 | H23 | 97.8° | 87.8° |
H15 | C23 | C24 | H22 | 144.8° | 159.2° |
H15 | C23 | C24 | H23 | 23.5° | 35.9° |
H16 | C25 | C24 | H22 | 21.4° | 23.3° |
H16 | C25 | C24 | H23 | 99.9° | 100.0° |
H17 | C25 | C24 | H22 | 142.1° | 144.4° |
H17 | C25 | C24 | H23 | 20.8° | 21.2° |
H24 | C26 | H25 | H26 | 120.0° | 120.0° |